Reaction-Network-Level Discovery of Ammonia Synthesis Catalysts via Ten-Million-Scale Generative ExplorationCatalyst discovery for ammonia synthesis is inherently a reaction-network challenge because catalytic performance is governed not by a single adsorbed intermediate, but by a surface's…Ruili Li, Rui Qi, Shuoqi Zhang et al.·Jul 8, 2026SaveLearn
Reaction-Diffusion Processes with Surface AutocatalysisAutocatalytic processes underlie diverse systems in which replication is triggered at interfaces, including heterogeneous catalysis on solid substrates, enzyme activity at membranes, viral…Denis S. Grebenkov·Jul 8, 2026SaveLearn
A unified machine-learning framework for ab initio multiscale modeling of liquidsUnderstanding and predicting the behavior of liquid matter across length scales, using only the microscopic interactions encoded in the Schrödinger equation, remains a central challenge in the…Anna T. Bui, Stephen J. Cox·Jul 8, 2026SaveLearn
Electronic Strong Coupling of Gas-Phase Molecular IodineMolecular polaritons, hybrid light-matter states formed from the strong coupling of molecular transitions and discrete photonic modes, are a compelling platform for optical control of chemical…Jane C. Nelson, Trevor H. Wright, Neo Lin et al.·Jul 8, 2026SaveLearn
Challenges in the simulation of enzymatic transition states with emerging multireference characterHighly successful drugs, such as transition-state inhibitors, were designed by mimicking the precise geometry of enzymatic transition states, a strategy that requires quantum chemistry accurate…Valentin Kasper, Sanjoy Ray, Matthias Kaiser·Jul 7, 2026SaveLearn
Hydrogen-Bond Donor-Acceptor Imbalance in Low-Frequency Terahertz Water SpectraThe low-frequency dielectric response of liquid water is commonly described by a dominant Debye relaxation together with additional faster contributions whose microscopic origin remains debated. Here…Lilian Najm Alsayed, Florian Pabst, Giuseppe Cassone et al.·Jul 7, 2026SaveLearn
An entropic bottleneck, dynamical gating, and outward redistribution of roaming in a designed Chesnavich-type modelRoaming reactions are organized not by potential-energy saddles but by transition states that are unstable invariant objects in phase space, periodic orbits in the two degrees of freedom studied…Stephen Wiggins·Jul 7, 2026SaveLearn
Reaction Pathway Detection using Machine-Learned Energy Potentials -- Decomposition of Energized CF3CHOOCharacterization of the decomposition products of energized Criegee intermediates is essential for assessing their impact on the chemical evolution of the atmosphere. Here, a generic and…Cangtao Yin, Markus Meuwly·Jul 7, 2026SaveLearn
Direct Analytical Evaluation of Electron-Impact Excitation Cross Sections via Multiconfigurational Binary Encounter Approach: Applications to Benzene and NaphthaleneWe present a multiconfigurational binary-encounter (MC-BE) framework for direct analytical evaluation of electron-impact electronic-excitation cross sections for dipole-allowed transitions from ab…Kaoru Yamazaki·Jul 7, 2026SaveLearn
Differentiable OPLS Force Field Parameterization for Ionic Electrolytes and High-Throughput Application to Lithium-ion BatteriesThe rational design of ionic electrolytes for lithium-ion batteries (LIBs) is severely constrained by the vast solvent-salt combinatorial space and low efficiency of empirical trial-and-error. While…Haichao Huang, Zilin Chen, Qi Liu et al.·Jul 7, 2026SaveLearn
Spectroscopic photorelaxation signatures in pyrazine from nonadiabatic dynamics simulations with coupled cluster theoryDespite extensive theoretical and experimental efforts, the mechanisms underlying the ultrafast relaxation of pyrazine after photoexcitation remain challenging to disentangle. Recently, theoretical…Sara Angelico, Eirik F. Kjønstad, Yi-Ping Chang et al.·Jul 7, 2026SaveLearn
Degenerate coupled-cluster theoryA size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate…So Hirata·Jul 7, 2026SaveLearn
A quadratic-scaling algorithm with guaranteed convergence for quantum coupled-channel calculationsRigorous quantum dynamics calculations provide essential insights into complex scattering phenomena across atomic and molecular physics, chemical reaction dynamics, and astrochemistry. However, the…Hubert J. Jóźwiak, Md Muktadir Rahman, Timur V. Tscherbul·Jul 7, 2026SaveLearn
EOM-CC Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG with Laplace-Transform J/K KernelsWe present a unified, memory-bounded GPU realization of equation-of-motion coupled-cluster (EOM-CC) excited-state gradients and interstate nonadiabatic couplings (NACMEs) on a single 8\,GB consumer…Rubén Darío Guerrero·Jul 6, 2026SaveLearn
cQED-iCIPT2: A Near-Exact Method for Polaritonic ChemistryStrong light-matter coupling in optical cavities provides a versatile platform for modulating chemical structure, reactivity, and spectroscopy, and hence motivates the development of ab initio cavity…Ning Zhang, Wenjian Liu·Jul 6, 2026SaveLearn
Anomalous Peak Formation in the Second Stability Zone of Quadrupole Mass Filters: Role of Non-linear Resonances Induced by Single Rod DefectsOperating a quadrupole mass filter (QMF) within its second stability zone offers superior mass resolving power but introduces extreme sensitivity to structural imperfections. While symmetric…Archisman Sinha, Pintu Mandal, Nabanita Deb·Jul 6, 2026SaveLearn
Combinatorial Compression in Nucleobase Self-Assembly Governed by Seeding KineticsCrystallization from chemically complex mixtures is governed not only by thermodynamic stability but also by kinetic competition among structurally related components during nucleation and growth.…Yael Kapon, Rotem Edri, Moran Frenkel-Pinter·Jul 6, 2026SaveLearn
Hidden Gauge Freedom in Complex-Pole Hierarchical Equations of MotionWhile complex-pole hierarchical equations of motion (HEOM) have dramatically expanded the reach of numerically exact quantum dynamics simulations of open quantum systems, they suffer from numerical…Tianchu Li, Andrés Montoya-Castillo·Jul 6, 2026SaveLearn
Resolving the inverse problem in pulse response analysis of TAP reactorsPulse experiments in the temporal analysis of products (TAP) reactor are one of the most important methods for studying transient kinetics of gas-solid catalytic reactions. The Y-procedure (Yablonsky…Anjali Aleria, Evgeniy Redekop, A. K. Suresh et al.·Jul 6, 2026SaveLearn
Orbital-optimized density functional calculations of excited electronic states: Recent advances and perspectivesOrbital-optimized (OO) density functional calculations provide a time-independent, variational route to electronic excitations, alternative to presently widely used time-dependent density functional…Lorenzo Restaino, Giulia Gamboni, Elli Selenius et al.·Jul 6, 2026SaveLearn
Speed limits on biomolecular processes from fundamental physical constantsMany of the timescales of life have speed limits set by quantum-mechanical constraints along with non-fundamental quantities, such as the temperature of the environment, which are however bounded by…Dmitrii E Makarov·Jul 5, 2026SaveLearn
ML and AI for density functional theory: different priorities for Kohn-Sham and orbital-free DFT, for electronic and nuclear DFTWe overview similarities and, importantly, differences in computational bottlenecks and accuracy requirements that can be addressed with machine learning (ML) and artificial intelligence (AI)…Xin-Hui Wu, Sergei Manzhos·Jul 5, 2026SaveLearn
Application of SAP-X2C to Spectroscopy and Comparison to Screened Nuclear Spin-Orbit ApproximationsRecently, Surjuse and Valeev [J. Chem. Theory Comput. 22, 3443-3452 (2026).] suggested to use a simple superposition of atomic potentials to account for the two-electron picture-change error in…Yannick J. Franzke, Christof Holzer·Jul 4, 2026SaveLearn
Single-Scan Characterization of 14N Nuclei via 1H-Detected Rotating-Frame Relaxometry14N NMR is notoriously difficult to perform in liquids due to the very fast spin relaxation and the large quadrupolar couplings, which render many signals invisible. We show here how 14N…Florin Teleanu, Huijing Zou, David E. Korenchan et al.·Jul 4, 2026SaveLearn
Active learning and explicit electrostatics enable accurate modeling of electrolytesMachine learning interatomic potentials (MLIPs) offer near-ab initio accuracy with the efficiency of classical force fields, making them attractive for modeling electrolytes. Collecting a…Olga Chalykh, Mikhail Polovinkin, Dmitry Korogod et al.·Jul 4, 2026SaveLearn